prop-2-enyl (5R,6S)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-[9-[(pyridin-2-ylamino)methyl]phenanthren-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C36H33N3O6 — CID 15159156

IUPACprop-2-enyl (5R,6S)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-[9-[(pyridin-2-ylamino)methyl]phenanthren-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(c3ccc4cc(CNc5ccccn5)c5ccccc5c4c3)C[C@H]12
InChIInChI=1S/C36H33N3O6/c1-4-16-43-35(41)33-29(20-30-32(34(40)39(30)33)22(3)45-36(42)44-17-5-2)24-14-13-23-18-25(21-38-31-12-8-9-15-37-31)26-10-6-7-11-27(26)28(23)19-24/h4-15,18-19,22,30,32H,1-2,16-17,20-21H2,3H3,(H,37,38)/t22-,30-,32-/m1/s1
InChIKeyKEVIHJLKPCTHLA-VWSUJNJGSA-N
MW603.68 g/mol
LogP6.40
Rot. Bonds11

About prop-2-enyl (5R,6S)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-[9-[(pyridin-2-ylamino)methyl]phenanthren-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-[9-[(pyridin-2-ylamino)methyl]phenanthren-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 15159156) has the molecular formula C36H33N3O6 and a molecular weight of 603.68 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-[9-[(pyridin-2-ylamino)methyl]phenanthren-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5R,6S)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-[9-[(pyridin-2-ylamino)methyl]phenanthren-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID15159156
Molecular FormulaC36H33N3O6
Molecular Weight603.68 g/mol
Exact Mass603.24
IUPAC Nameprop-2-enyl (5R,6S)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-[9-[(pyridin-2-ylamino)methyl]phenanthren-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(c3ccc4cc(CNc5ccccn5)c5ccccc5c4c3)C[C@H]12
InChIInChI=1S/C36H33N3O6/c1-4-16-43-35(41)33-29(20-30-32(34(40)39(30)33)22(3)45-36(42)44-17-5-2)24-14-13-23-18-25(21-38-31-12-8-9-15-37-31)26-10-6-7-11-27(26)28(23)19-24/h4-15,18-19,22,30,32H,1-2,16-17,20-21H2,3H3,(H,37,38)/t22-,30-,32-/m1/s1
InChIKeyKEVIHJLKPCTHLA-VWSUJNJGSA-N
XLogP6.40
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.68
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-[9-[(pyridin-2-ylamino)methyl]phenanthren-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (5R,6S)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-[9-[(pyridin-2-ylamino)methyl]phenanthren-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 15159156) is prop-2-enyl (5R,6S)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-[9-[(pyridin-2-ylamino)methyl]phenanthren-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (5R,6S)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-[9-[(pyridin-2-ylamino)methyl]phenanthren-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (5R,6S)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-[9-[(pyridin-2-ylamino)methyl]phenanthren-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(c3ccc4cc(CNc5ccccn5)c5ccccc5c4c3)C[C@H]12.
What is the InChIKey of prop-2-enyl (5R,6S)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-[9-[(pyridin-2-ylamino)methyl]phenanthren-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is KEVIHJLKPCTHLA-VWSUJNJGSA-N. The full InChI is InChI=1S/C36H33N3O6/c1-4-16-43-35(41)33-29(20-30-32(34(40)39(30)33)22(3)45-36(42)44-17-5-2)24-14-13-23-18-25(21-38-31-12-8-9-15-37-31)26-10-6-7-11-27(26)28(23)19-24/h4-15,18-19,22,30,32H,1-2,16-17,20-21H2,3H3,(H,37,38)/t22-,30-,32-/m1/s1.
What are the key properties of prop-2-enyl (5R,6S)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-[9-[(pyridin-2-ylamino)methyl]phenanthren-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (5R,6S)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-[9-[(pyridin-2-ylamino)methyl]phenanthren-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 603.68 g/mol, XLogP of 6.40, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R,6S)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-[9-[(pyridin-2-ylamino)methyl]phenanthren-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 15159156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).